| ²é¿´: 1654 | »Ø¸´: 11 | |||
| µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû | |||
licaiqinͳæ (СÓÐÃûÆø)
|
[ÇóÖú]
Çë½ÌÒ»ÏÂ15%µÄHF½»»»ÊÇÄÄÖÖ·½·¨£¬ÇóÏà¹Ø×ÊÁÏ
|
||
| Éó¸åÈËÌáµ½Óà the use of 15% HF exchange in B3LYP. ÊÇʲô·½·¨°¡£¿ÇóÖú´óʦ½â¾ö£¬ÊÇM05-2X£¿»¹ÊDZðµÄÄØ£¿Ð»Ð»À²¡£¡£¡£ |
» ²ÂÄãϲ»¶
¹þ¶û±õ¹¤Òµ´óѧ£¨ÉîÛÚ£©ÂÌÉ«»¯Ñ§ÍŶÓÕÐÊÕ2026ÄêÇï¼¾Èëѧ²©Ê¿Éú
ÒѾÓÐ11È˻ظ´
°Ä´óÀûÑÇÀ¥Ê¿À¼¿Æ¼¼´óѧPhD²©Ê¿½±Ñ§½ð
ÒѾÓÐ0È˻ظ´
ÎïÀí»¯Ñ§ÂÛÎÄÈóÉ«/·ÒëÔõôÊÕ·Ñ?
ÒѾÓÐ280È˻ظ´
¡¾211²©Ê¿ÕÐÉú¡¿»·¾³»¯Ñ§¡¢µØÑ§¡¢¶¾Àí·½Ïò£¬Éó¤ÎÛȾÎïÇ¨ÒÆ×ª»¯½µ½â¡¢¼ÆËãÄ£ÄâÕßÓÅÏÈ
ÒѾÓÐ17È˻ظ´
ÇóÖúÈçºÎÀûÓÃvasp¼ÆËã´Å¹â¿Ë¶ûЧӦ
ÒѾÓÐ1È˻ظ´
070300×Ü·Ö298Çóµ÷¼Á
ÒѾÓÐ2È˻ظ´
Ò»Ö¾Ô¸ÏÃÃÅ´óѧ»¯Ñ§Ñ§Ë¶307Çóµ÷¼Á
ÒѾÓÐ19È˻ظ´
ÀíÂÛÓë¼ÆË㻯ѧ·½Ïòµ÷¼Á¡ª¡ª³õÊÔ388·Ö£¨Êýѧ144£©
ÒѾÓÐ2È˻ظ´
˶ʿÑо¿Éúµ÷¼Á
ÒѾÓÐ0È˻ظ´
Ͷ¸åÆÚ¿¯ÇóÖú
ÒѾÓÐ1È˻ظ´
½Î÷ʦ´ó»¯Ñ§¹¤³ÌѧԺµ÷¼Á½ñÍí0µã¿ª·Å£¡ ȱ¶î100¸ö£¬Ëٳ壡
ÒѾÓÐ0È˻ظ´
» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:
Çë½ÌÒ»ÏÂÓÐÄĸö¹«Ë¾µÄ̼ÄÉÃ×¹Ü×öµÃºÃ£¨ÔÚï®µç³ØÐÐÒµÒѾÓÐÓ¦Óõģ©£¿
ÒѾÓÐ10È˻ظ´
Çë½Ì£º½á¹¹ÉúÎïѧµÄÑо¿ÊÖ¶ÎNMRºÍµ¥¾§ÑÜÉä·½·¨Äĸö¸ü¿É¿¿£¿
ÒѾÓÐ19È˻ظ´
Çë½ÌÒ»ÏÂÔÚPPTÖеÄSHIFT¼üµÄʹÓ÷½·¨µÄ»ã×Ü£¬Ð»Ð»´ó¼Ò£º£©
ÒѾÓÐ2È˻ظ´
¡¾ÇóÖú/½»Á÷¡¿ÄÄλÇ××ö¹ýÊÈÈÈÖ¬·¾µØÑ¿æß¸Ë¾ú£¬Çë½Ìһϱ£´æ·½·¨
ÒѾÓÐ3È˻ظ´
¡¾ÇóÖú/½»Á÷¡¿Çë½Ìһϣ¬Èç¹û×öͨµÀµ°°×µÄÃâÒßÓ«¹âºÍWBÑ¡ÄļҵĿ¹Ìå×îºÃ
ÒѾÓÐ5È˻ظ´
¡¾ÇóÖú/½»Á÷¡¿ÓÖûÈËÓùýQ Sepharose® Fast FlowÕâÖÖÒõÀë×Ó½»»»Öù£¬Çë½ÌÒ»ÏÂÏ´ÍÑ
ÒѾÓÐ11È˻ظ´
¡¾ÇóÖú¡¿Çë½ÌһϷ½·¨Ñ§ÑéÖ¤Ò»°ã¼ìÑéÄÄЩÏ
ÒѾÓÐ5È˻ظ´
¡¾ÌÖÂÛ¡¿Çë½ÌÒ»ÏÂÑÇÏõ̬µªµÄ²â¶¨·½·¨
ÒѾÓÐ10È˻ظ´
¡¾ÇóÖú¡¿Çë½Ìһϴó¼Ò²éÎÄÏ׵ķ½·¨
ÒѾÓÐ9È˻ظ´
Çë½ÌһϹØÓÚÀë×Ó½»»»²ãÎöµÄÎÊÌâ
ÒѾÓÐ5È˻ظ´
licaiqin
ͳæ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 135.7
- É¢½ð: 24
- ºì»¨: 1
- Ìû×Ó: 112
- ÔÚÏß: 19.1Сʱ
- ³æºÅ: 966779
- ×¢²á: 2010-03-10
- רҵ: ÀíÂۺͼÆË㻯ѧ
|
ÎÒ°´Äã˵µÄlanl2tz×öµÄZnÔ×Ó ³öÏÖÒÔÏ´íÎó£º Leave Link 202 at Thu Feb 23 21:18:59 2012, MaxMem= 117964800 cpu: 0.1 (Enter /home/lcq/g03/l301.exe) General basis read from cards: (5D, 7F) Centers: 6 10 12 13 19 23 24 26 1 4 5 7 18 20 9 11 22 25 8 14 Centers: 15 16 17 21 27 28 29 30 cc-PVTZ **** Centers: 2 3 Lanl2tz QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE. Lanl2tz ' Last state="Top" TCursr= 746 LCursr= 0 Error reading general basis specification. Error termination via Lnk1e in /home/lcq/g03/l301.exe at Thu Feb 23 21:18:59 2012. Job cpu time: 0 days 0 hours 0 minutes 2.4 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 1 Scr= 1 ÊÇÔõô»ØÊ°¡£¿ÊDz»ÊDz»ÊʺÏÐ¿ÄØ |
7Â¥2012-02-23 21:31:49
lihb734
Ìú¸Ëľ³æ (Ö°Òµ×÷¼Ò)
Õ¾ÔÚ¼ÆË㻯ѧÈëÃŵÄÃż÷ÉÏ
- QCÇ¿Ìû: 2
- Ó¦Öú: 132 (¸ßÖÐÉú)
- ½ð±Ò: 7495.4
- É¢½ð: 9378
- ºì»¨: 74
- Ìû×Ó: 3107
- ÔÚÏß: 1177.3Сʱ
- ³æºÅ: 448403
- ×¢²á: 2007-11-01
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ

2Â¥2012-02-23 19:52:49
lihb734
Ìú¸Ëľ³æ (Ö°Òµ×÷¼Ò)
Õ¾ÔÚ¼ÆË㻯ѧÈëÃŵÄÃż÷ÉÏ
- QCÇ¿Ìû: 2
- Ó¦Öú: 132 (¸ßÖÐÉú)
- ½ð±Ò: 7495.4
- É¢½ð: 9378
- ºì»¨: 74
- Ìû×Ó: 3107
- ÔÚÏß: 1177.3Сʱ
- ³æºÅ: 448403
- ×¢²á: 2007-11-01
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
¡¾´ð°¸¡¿Ó¦Öú»ØÌû
zhou2009(½ð±Ò+2): 2012-02-23 20:22:43
|
#P BLYP IOp(3/76=1000001500) IOp(3/77=0720008000) IOp(3/78=0810010000) ÕâÑù¾ÍÊÇ15%HFµÄB3LYP http://www.gaussian.com/g_tech/g_ur/k_dft.htm |

3Â¥2012-02-23 19:56:23
licaiqin
ͳæ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 135.7
- É¢½ð: 24
- ºì»¨: 1
- Ìû×Ó: 112
- ÔÚÏß: 19.1Сʱ
- ³æºÅ: 966779
- ×¢²á: 2010-03-10
- רҵ: ÀíÂۺͼÆË㻯ѧ
4Â¥2012-02-23 20:20:57













»Ø¸´´ËÂ¥